4,6-diphenyl-2-(3-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)pyrimidine

C49H30N2 — CID 153357817

About 4,6-diphenyl-2-(3-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)pyrimidine

4,6-diphenyl-2-(3-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)pyrimidine (PubChem CID 153357817) has the molecular formula C49H30N2 and a molecular weight of 646.79 g/mol. Its IUPAC name is 4,6-diphenyl-2-(3-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4,6-diphenyl-2-(3-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)pyrimidine
• PubChem CID: 153357817
• Molecular Formula: C49H30N2
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.24
• IUPAC Name: 4,6-diphenyl-2-(3-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)pyrimidine
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)-c4ccccc4C54c5cccc6ccc7cccc4c7c56)c3)n2)cc1
• InChI: InChI=1S/C49H30N2/c1-3-12-31(13-4-1)44-30-45(32-14-5-2-6-15-32)51-48(50-44)37-19-9-18-35(28-37)36-26-27-41-39(29-36)38-20-7-8-21-40(38)49(41)42-22-10-16-33-24-25-34-17-11-23-43(49)47(34)46(33)42/h1-30H
• InChIKey: GHSOXKGMIFQVKB-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-(3-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)pyrimidine?

The IUPAC name of 4,6-diphenyl-2-(3-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)pyrimidine (CID 153357817) is 4,6-diphenyl-2-(3-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)pyrimidine.

What is the SMILES notation for 4,6-diphenyl-2-(3-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)pyrimidine?

The canonical SMILES for 4,6-diphenyl-2-(3-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)-c4ccccc4C54c5cccc6ccc7cccc4c7c56)c3)n2)cc1.

What is the InChIKey of 4,6-diphenyl-2-(3-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)pyrimidine?

The InChIKey is GHSOXKGMIFQVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2/c1-3-12-31(13-4-1)44-30-45(32-14-5-2-6-15-32)51-48(50-44)37-19-9-18-35(28-37)36-26-27-41-39(29-36)38-20-7-8-21-40(38)49(41)42-22-10-16-33-24-25-34-17-11-23-43(49)47(34)46(33)42/h1-30H.

What are the key properties of 4,6-diphenyl-2-(3-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)pyrimidine?

4,6-diphenyl-2-(3-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)pyrimidine has a molecular weight of 646.79 g/mol, XLogP of 12.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-diphenyl-2-(3-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)pyrimidine is sourced from PubChem (CID 153357817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).